QSPR study about sampling rates of semipermeable membrane devices for monitoring of organochlorine pesticides in Alps air
QSPR study about sampling rates of semipermeable membrane devices for monitoring of organochlorine pesticides in Alps air
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DOI：
10.1007/s11434-011-4511-2
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发表时间：
2011-05
影响因子：
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通讯作者：
Xiuhua Zhu;Guanghui Ding;W. Levy;G. Jakobi;I. Offenthaler;Wolfang Moche;P. Weiss;K. Schramm
中科院分区：
文献类型：
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作者：
Xiuhua Zhu;Guanghui Ding;W. Levy;G. Jakobi;I. Offenthaler;Wolfang Moche;P. Weiss;K. Schramm
在Weissfluhjoch站点（瑞士）和Mt. Sonnblick（奥地利），使用低容量主动空气采样器和半透膜装置（SPMD）。计算了SPMD用于OCP的空气采样率（Rair）。统计检验表明，两个不同采样点的Rair无显著性差异。采用偏最小二乘法（PLS）回归建立了SPMD分子量与OCP分子量之间的定量结构-性质关系（QSPR）模型。量子化学描述符计算的半经验PM 6方法被用作预测变量。对于每个最优模型，由PLS分量解释并由交叉验证（Q2 cum）确定的因变量的累积方差>0.818。这表明该模型具有较好的预测能力和鲁棒性。OCP的SPMD的Rair与OCP分子的总能量、货车范德华面积和总偶极矩有关。影响OCP的Rair值的主要因素是分子间的相互作用和OCP溶解于SPMD的三油酸甘油酯时形成空穴所需的能量。预测值与实验值的线性相关系数均大于0.921。
Organochlorine pesticides (OCP) were monitored at the Weissfluhjoch site (Switzerland) and the top of Mt. Sonnblick (Austria) with a low volume active air sampler and semipermeable membrane devices (SPMD). The air sampling rates (Rair) of the SPMD for OCP were calculated. Statistical tests showed that there was no significant difference betweenRairat the two different sampling sites. Quantitative structure-property relationship (QSPR) models of theRairof the SPMD were developed for OCP using partial least square (PLS) regression. Quantum chemical descriptors computed by the semi-empirical PM6 method were used as predictor variables. The cumulative variance of the dependent variable explained by the PLS components and determined by cross-validation (Q2cum) was >0.818 for each optimal model. This indicates that the model has good predictive ability and robustness. TheRairof the SPMD for OCP is related to the total energy, the van der Waals area and the total dipole moment of the OCP molecules. The main factors governingRairvalues of OCP are intermolecular interactions and the energy required for cavity-formation in dissolution of OCP into triolein of the SPMD. The linear correlation coefficient between predicted and experimental values were all >0.921.